2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide

C17H14F5NO4S — CID 99873772

IUPAC2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide
SMILESO=C(NC[C@@](O)(c1ccccc1)C(F)(F)F)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C17H14F5NO4S/c18-15(19)28(26,27)13-9-5-4-8-12(13)14(24)23-10-16(25,17(20,21)22)11-6-2-1-3-7-11/h1-9,15,25H,10H2,(H,23,24)/t16-/m1/s1
InChIKeyCEZXIGRMFJWTJY-MRXNPFEDSA-N
MW423.36 g/mol
LogP2.86
Rot. Bonds6

About 2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide

2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide (PubChem CID 99873772) has the molecular formula C17H14F5NO4S and a molecular weight of 423.36 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide
PubChem CID99873772
Molecular FormulaC17H14F5NO4S
Molecular Weight423.36 g/mol
Exact Mass423.06
IUPAC Name2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide
SMILESO=C(NC[C@@](O)(c1ccccc1)C(F)(F)F)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C17H14F5NO4S/c18-15(19)28(26,27)13-9-5-4-8-12(13)14(24)23-10-16(25,17(20,21)22)11-6-2-1-3-7-11/h1-9,15,25H,10H2,(H,23,24)/t16-/m1/s1
InChIKeyCEZXIGRMFJWTJY-MRXNPFEDSA-N
XLogP2.86
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(Benzenesulfonyl)-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-phenylmethanone
CID 118217558
4-ethylsulfonyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51098754
2,6-difluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 56764205
2-(methylthio)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 56764210
N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-2-(trifluoromethyl)benzamide
CID 71781983
4-(pyrrolidin-1-ylsulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 71781992
N-(2-hydroxy-2-(4-(methylthio)phenyl)ethyl)-2-(trifluoromethyl)benzamide
CID 71803819
N-(2-cyclopropyl-2-hydroxy-2-(thiophen-2-yl)ethyl)-2-((difluoromethyl)sulfonyl)benzamide
CID 76147628
N-(2-cyclopropyl-2-hydroxypropyl)-2-((difluoromethyl)sulfonyl)benzamide
CID 76147749
2-((difluoromethyl)thio)-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)benzamide
CID 76147781
2-((difluoromethyl)sulfonyl)-N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)benzamide
CID 76147782
N-[(R)-2-(o-fluorophenyl)-2-methoxypropyl]o-(methylthio)benzamide
CID 97428348

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide (CID 99873772) is 2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide is O=C(NC[C@@](O)(c1ccccc1)C(F)(F)F)c1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide?
The InChIKey is CEZXIGRMFJWTJY-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14F5NO4S/c18-15(19)28(26,27)13-9-5-4-8-12(13)14(24)23-10-16(25,17(20,21)22)11-6-2-1-3-7-11/h1-9,15,25H,10H2,(H,23,24)/t16-/m1/s1.
What are the key properties of 2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide?
2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide has a molecular weight of 423.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide is sourced from PubChem (CID 99873772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).